Hmm, your last command "conda install -c rdkit rdkit" should have been
sufficient for the installation (after installing anaconda)

On Thu, Sep 14, 2017 at 11:57 PM, Malitha Kabir <malitha12...@gmail.com>
wrote:

> That's great to hear you got things running. That was basically due to the
> path update. Have a great day! - malitha.
>
> On Sep 15, 2017 3:44 AM, "Wandré" <wandrevel...@gmail.com> wrote:
>
>> I don't know what I do, but now everything *is working fine.*
>> My last commands:
>>
>> Reinstall Anaconda2
>>
>> Trying to compile the RDKit
>>
>>    - sudo tar xzvf RDKit_2016_03_1.tgz -C ~/anaconda2/
>>    - vim ~/.bashrc (update the variables with the new path of rdkit)
>>    - . ~/.bashrc
>>    - cd ~/anaconda2/rdkit
>>    - mkdir build
>>    - cd build
>>    - cmake -DRDK_BUILD_INCHI_SUPPORT=ON ..
>>    - make -j 4 (ERROR on 50%)
>>    - make install (ERROR on 24%)
>>
>>
>> sudo apt-get install python-rdkit librdkit1 rdkit-data
>> sudo apt-get update
>> conda install -c rdkit rdkit
>>
>>
>> --
>> Wandré Nunes de Pinho Veloso
>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>> Doutorando em Bioinformática - Universidade Federal de Minas Gerais - UFMG
>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação e
>> Inteligência Computacional - UNIFEI
>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>
>> 2017-09-14 18:28 GMT-03:00 Wandré <wandrevel...@gmail.com>:
>>
>>> I really can't do this right...
>>> I am thinking in reinstall Ubuntu and try again. Now the RDKit doesn't
>>> works.
>>>
>>>
>>> --
>>> Wandré Nunes de Pinho Veloso
>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>> Doutorando em Bioinformática - Universidade Federal de Minas Gerais -
>>> UFMG
>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação e
>>> Inteligência Computacional - UNIFEI
>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>
>>> 2017-09-14 15:07 GMT-03:00 Malitha Kabir <malitha12...@gmail.com>:
>>>
>>>> Hi Wandré,
>>>>
>>>> Sorry to see you in trouble again.
>>>>
>>>> If you see the massages then
>>>> # All requested packages already installed.
>>>> # packages in environment at /home/wandre/anaconda2:
>>>> #
>>>> rdkit                     2017.03.3           np111py27_1    rdkit
>>>>
>>>> so your rdkit should be at
>>>> /home/wandre/anaconda2/<some other folders>
>>>>
>>>> But it is trying to import from
>>>> /opt/rdkit-Release_2016_03_1/rdkit/
>>>>
>>>> So the path variable is still NOT correct. It is good to see that you
>>>> installed conda correctly and rdkit i think installed correctly.
>>>>
>>>> Therefore I suspect that you need to remove the previously path for
>>>> rdkit (you probably set those during installing from source).
>>>>
>>>> I forgot what linux command will do that for you. Have a great day!
>>>>
>>>> *** I will update the answer whenever I get the appropriate linux
>>>> command.
>>>>
>>>> - malitha
>>>>
>>>>
>>>>
>>>> On Thu, Sep 14, 2017 at 11:38 PM, Wandré <wandrevel...@gmail.com>
>>>> wrote:
>>>>
>>>>> Thanks Malitha,
>>>>>
>>>>> When I install Anaconda I said yes to all questions.
>>>>> When I trying to reinstall the RDKit, this message appears:
>>>>>
>>>>> wandre@wandreLinux:~/anaconda2$ conda install -c rdkit rdkit
>>>>> Fetching package metadata ...........
>>>>> Solving package specifications: .
>>>>>
>>>>> # All requested packages already installed.
>>>>> # packages in environment at /home/wandre/anaconda2:
>>>>> #
>>>>> rdkit                     2017.03.3           np111py27_1    rdkit
>>>>>
>>>>> When I run "python", appears:
>>>>>
>>>>> Python 2.7.13 |Anaconda custom (64-bit)| (default, Dec 20 2016,
>>>>> 23:09:15)
>>>>> [GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux2
>>>>> Type "help", "copyright", "credits" or "license" for more information.
>>>>> Anaconda is brought to you by Continuum Analytics.
>>>>> Please check out: http://continuum.io/thanks and https://anaconda.org
>>>>> >>> import rdkit
>>>>> >>> from rdkit import Chem
>>>>> Traceback (most recent call last):
>>>>>   File "<stdin>", line 1, in <module>
>>>>>   File "/opt/rdkit-Release_2016_03_1/rdkit/Chem/__init__.py", line
>>>>> 18, in <module>
>>>>>     from rdkit import rdBase
>>>>> ImportError: cannot import name rdBase
>>>>>
>>>>>
>>>>> --
>>>>> Wandré Nunes de Pinho Veloso
>>>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>>>> Doutorando em Bioinformática - Universidade Federal de Minas Gerais -
>>>>> UFMG
>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação e
>>>>> Inteligência Computacional - UNIFEI
>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>
>>>>> 2017-09-14 9:17 GMT-03:00 Malitha Kabir <malitha12...@gmail.com>:
>>>>>
>>>>>> Hi Wandré,
>>>>>>
>>>>>> Good day! It's malitha.
>>>>>>
>>>>>> Considering your first question I would say, the path variable NOT
>>>>>> set correctly. To avoid having gymnastic with linux system you may 
>>>>>> consider
>>>>>> the following steps:
>>>>>>
>>>>>>    1. Install miniconda or andcona from
>>>>>>    https://conda.io/miniconda.html <https://conda.io/miniconda.html>
>>>>>>    and command yes (y) when it says to add path variable to python 
>>>>>> shipped
>>>>>>    with conda. I mean python within conda would be your default python. 
>>>>>> After
>>>>>>    installing it, when you run the command <<<<<python>>>>>> from shell 
>>>>>> you
>>>>>>    will see something like <<<Continuum Analytics>>> at the screen
>>>>>>    2. Install rdkit from https://anaconda.org/rdkit/rdkit on top of
>>>>>>    conda
>>>>>>
>>>>>>
>>>>>> For question regarding energy minimization, you may find the
>>>>>> following link helpful.
>>>>>> https://sourceforge.net/p/rdkit/mailman/message/28298074/
>>>>>>
>>>>>> I hope, it helps!
>>>>>>
>>>>>> - malitha
>>>>>>
>>>>>> On Thu, Sep 14, 2017 at 4:22 PM, Wandré <wandrevel...@gmail.com>
>>>>>> wrote:
>>>>>>
>>>>>>> So,
>>>>>>> 1) I run all the commands in tutorial of installation of RDKit in
>>>>>>> Conda (https://github.com/rdkit/conda-rdkit), but, when I run
>>>>>>> python and try to import Chem ("from rdkit import Chem") appears an 
>>>>>>> error
>>>>>>> message:
>>>>>>> Traceback (most recent call last):
>>>>>>>   File "<stdin>", line 1, in <module>
>>>>>>>   File "/opt/rdkit-Release_2016_03_1/rdkit/Chem/__init__.py", line
>>>>>>> 18, in <module>
>>>>>>>     from rdkit import rdBase
>>>>>>> ImportError: cannot import name rdBase
>>>>>>>
>>>>>>> 2) Thanks for all the references
>>>>>>>
>>>>>>> 3) Which function generate this "energy minimized molecule"?
>>>>>>>
>>>>>>> --
>>>>>>> Wandré Nunes de Pinho Veloso
>>>>>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>>>>>> Doutorando em Bioinformática - Universidade Federal de Minas
>>>>>>> Gerais - UFMG
>>>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação e
>>>>>>> Inteligência Computacional - UNIFEI
>>>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>>>
>>>>>>> 2017-09-13 17:32 GMT-03:00 Malitha Kabir <malitha12...@gmail.com>:
>>>>>>>
>>>>>>>> Hi Wandré,
>>>>>>>>
>>>>>>>> 1) apt-get installs rdkit 2013 (link below). So, please install it
>>>>>>>> through conda (as Markus suggested)
>>>>>>>> https://packages.ubuntu.com/trusty/python/python-rdkit
>>>>>>>>
>>>>>>>> 2) I am not familiar with the case of wrong SMILE generation. But
>>>>>>>> the link below says something more that I think you need to know.
>>>>>>>> https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3495655/
>>>>>>>>
>>>>>>>> 3) As you are trying to store data, it would be great to consider
>>>>>>>> whether you are storing energy minimized molecule or not. (my opinion).
>>>>>>>> Surface area related descriptors will yield different result and bond
>>>>>>>> connectivity related descriptor will yield same result in both cases.
>>>>>>>>
>>>>>>>> 4) Sharing my personal experience, during my undergraduate school
>>>>>>>> part of my final year project was stressed up with conceptual 
>>>>>>>> questions. I
>>>>>>>> failed to utilize the  blessing of advanced development due to the 
>>>>>>>> lack of
>>>>>>>> time. The later experience was not so good.
>>>>>>>>
>>>>>>>> Please keep in mind that we can generate a non redundant database
>>>>>>>> with few molecules but for millions of molecules it should be quite 
>>>>>>>> though
>>>>>>>> task. Have a great day!
>>>>>>>>
>>>>>>>> - malitha
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> On Thu, Sep 14, 2017 at 2:05 AM, Markus Sitzmann <
>>>>>>>> markus.sitzm...@gmail.com> wrote:
>>>>>>>>
>>>>>>>>> PS. The conda version has InChI support
>>>>>>>>>
>>>>>>>>> On Wed, Sep 13, 2017 at 10:04 PM, Markus Sitzmann <
>>>>>>>>> markus.sitzm...@gmail.com> wrote:
>>>>>>>>>
>>>>>>>>>> Strong recommendation: use the conda version:
>>>>>>>>>>
>>>>>>>>>> http://www.rdkit.org/docs/Install.html
>>>>>>>>>>
>>>>>>>>>> On Wed, Sep 13, 2017 at 9:58 PM, Wandré <wandrevel...@gmail.com>
>>>>>>>>>> wrote:
>>>>>>>>>>
>>>>>>>>>>> I just run sudo apt-get install python-rdkit librdkit1
>>>>>>>>>>> rdkit-data 😁
>>>>>>>>>>> I'm trying to solve this with this link:
>>>>>>>>>>> http://www.blopig.com/blog/2013/02/how-to-install-rdki
>>>>>>>>>>> t-on-ubuntu-12-04/
>>>>>>>>>>>
>>>>>>>>>>> --
>>>>>>>>>>> Wandré Nunes de Pinho Veloso
>>>>>>>>>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>>>>>>>>>> Doutorando em Bioinformática - Universidade Federal de Minas
>>>>>>>>>>> Gerais - UFMG
>>>>>>>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação e
>>>>>>>>>>> Inteligência Computacional - UNIFEI
>>>>>>>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>>>>>>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>>>>>>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>>>>>>>
>>>>>>>>>>> 2017-09-13 16:55 GMT-03:00 Markus Sitzmann <
>>>>>>>>>>> markus.sitzm...@gmail.com>:
>>>>>>>>>>>
>>>>>>>>>>>> How did you install rdkit so far? And where? Is it the
>>>>>>>>>>>> conda/anaconda version?
>>>>>>>>>>>>
>>>>>>>>>>>> On Wed, Sep 13, 2017 at 9:39 PM, Wandré <wandrevel...@gmail.com
>>>>>>>>>>>> > wrote:
>>>>>>>>>>>>
>>>>>>>>>>>>> How to install RDKit with InChI?
>>>>>>>>>>>>> When I run Chem.inchi.INCHI_AVAILABLE, the result is False
>>>>>>>>>>>>>
>>>>>>>>>>>>> --
>>>>>>>>>>>>> Wandré Nunes de Pinho Veloso
>>>>>>>>>>>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>>>>>>>>>>>> Doutorando em Bioinformática - Universidade Federal de Minas
>>>>>>>>>>>>> Gerais - UFMG
>>>>>>>>>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação
>>>>>>>>>>>>> e Inteligência Computacional - UNIFEI
>>>>>>>>>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>>>>>>>>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>>>>>>>>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>>>>>>>>>
>>>>>>>>>>>>> 2017-09-13 16:30 GMT-03:00 Wandré <wandrevel...@gmail.com>:
>>>>>>>>>>>>>
>>>>>>>>>>>>>> Thanks Malitha.
>>>>>>>>>>>>>> I choose this descriptors because I will store this on my
>>>>>>>>>>>>>> database, so, will be fast compare one molecule before insert 
>>>>>>>>>>>>>> them in
>>>>>>>>>>>>>> database.
>>>>>>>>>>>>>> My worry now is if the RDKit will generate different SMILES
>>>>>>>>>>>>>> or InChI in same SDF molecule or equals in different molecules 
>>>>>>>>>>>>>> (molecules
>>>>>>>>>>>>>> from RCSB PDB, PubChem, ChemBL, for example).
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> --
>>>>>>>>>>>>>> Wandré Nunes de Pinho Veloso
>>>>>>>>>>>>>> Professor Assistente - Unifei - Campus Avançado de Itabira-MG
>>>>>>>>>>>>>> Doutorando em Bioinformática - Universidade Federal de Minas
>>>>>>>>>>>>>> Gerais - UFMG
>>>>>>>>>>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em Simulação
>>>>>>>>>>>>>> e Inteligência Computacional - UNIFEI
>>>>>>>>>>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da FIOCRUZ
>>>>>>>>>>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da UFMG
>>>>>>>>>>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> 2017-09-13 16:22 GMT-03:00 Malitha Kabir <
>>>>>>>>>>>>>> malitha12...@gmail.com>:
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Hi Wandré,
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> It seems you already did intense research on it. Kindly
>>>>>>>>>>>>>>> accept my comments as an addition to your idea (not the answer 
>>>>>>>>>>>>>>> you trying
>>>>>>>>>>>>>>> to find out). In my idea, categorizing molecules using it's 
>>>>>>>>>>>>>>> descriptor
>>>>>>>>>>>>>>> should reduce computation time. RDKit currently offer 
>>>>>>>>>>>>>>> calculation of about
>>>>>>>>>>>>>>> 200 descriptors! So, a careful look up at those makes a lot of 
>>>>>>>>>>>>>>> sense to me.
>>>>>>>>>>>>>>> Conceptually, descriptor matching should follow a sequence (I 
>>>>>>>>>>>>>>> don't know
>>>>>>>>>>>>>>> what sequence would be ideal) - for example MolWt should match 
>>>>>>>>>>>>>>> first (H
>>>>>>>>>>>>>>> contribution and ions should be taken into consideration here) 
>>>>>>>>>>>>>>> and then
>>>>>>>>>>>>>>> subsequent matching of other descriptors (might be different 
>>>>>>>>>>>>>>> while writing
>>>>>>>>>>>>>>> programs). There are a few reading materials on molecular 
>>>>>>>>>>>>>>> fingerprint and
>>>>>>>>>>>>>>> database schema. You may have a look at those.
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> The links are from Daylight. I am neither involved with the
>>>>>>>>>>>>>>> company nor their product.
>>>>>>>>>>>>>>> http://www.daylight.com/dayhtml/doc/theory/theory.finger.htm
>>>>>>>>>>>>>>> l
>>>>>>>>>>>>>>> http://www.daylight.com/dayhtml/doc/theory/theory.thor.html
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Best regards,
>>>>>>>>>>>>>>> - malitha
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> On Thu, Sep 14, 2017 at 12:43 AM, Wandré <
>>>>>>>>>>>>>>> wandrevel...@gmail.com> wrote:
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Thanks for all the answers.
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Reading all answers, I think in something different... If
>>>>>>>>>>>>>>>> the SMILES (Chem.MolToSmiles(mol,isomericSmiles=True)) and
>>>>>>>>>>>>>>>> Inchi (Chem.MolToInchi(mol)) can generate the same value in 
>>>>>>>>>>>>>>>> different
>>>>>>>>>>>>>>>> molecules, I will generate others descriptors (NumHDonors, 
>>>>>>>>>>>>>>>> NumHAcceptors, Ri
>>>>>>>>>>>>>>>> ngCount, GetNumAtoms, TPSA, py
>>>>>>>>>>>>>>>> LabuteASA, MolWt, CalcNumRotatableBonds and MolLogP) to
>>>>>>>>>>>>>>>> compare all the molecules that SMILES and Inchi are the same.
>>>>>>>>>>>>>>>> If all this data are the same, I will generate the
>>>>>>>>>>>>>>>> fingerprint (Atompair for exemple) and use Tanimoto 
>>>>>>>>>>>>>>>> coefficient and, if
>>>>>>>>>>>>>>>> this value, when I compare two molecules, is 1, this molecules 
>>>>>>>>>>>>>>>> are the same.
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Where is my mistake (I think that is, one or more,
>>>>>>>>>>>>>>>> mistakes)?
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> Thanks!
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> --
>>>>>>>>>>>>>>>> Wandré Nunes de Pinho Veloso
>>>>>>>>>>>>>>>> Professor Assistente - Unifei - Campus Avançado de
>>>>>>>>>>>>>>>> Itabira-MG
>>>>>>>>>>>>>>>> Doutorando em Bioinformática - Universidade Federal de
>>>>>>>>>>>>>>>> Minas Gerais - UFMG
>>>>>>>>>>>>>>>> Pesquisador do INSILICO - Grupo Interdisciplinar em
>>>>>>>>>>>>>>>> Simulação e Inteligência Computacional - UNIFEI
>>>>>>>>>>>>>>>> Membro do Grupo de Pesquisa Assinaturas Biológicas da
>>>>>>>>>>>>>>>> FIOCRUZ
>>>>>>>>>>>>>>>> Membro do Grupo de Pesquisa Bioinformática Estrutural da
>>>>>>>>>>>>>>>> UFMG
>>>>>>>>>>>>>>>> Laboratório de Bioinformática e Sistemas - LBS, DCC, UFMG
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> 2017-09-13 14:19 GMT-03:00 Dimitri Maziuk <
>>>>>>>>>>>>>>>> dmaz...@bmrb.wisc.edu>:
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>> On 09/13/2017 11:46 AM, Markus Sitzmann wrote:
>>>>>>>>>>>>>>>>> > The case that you have 3D information available for a
>>>>>>>>>>>>>>>>> molecule dataset is rare, if you want it trustworthy it gets 
>>>>>>>>>>>>>>>>> even worse
>>>>>>>>>>>>>>>>> than that. And what is the point then to generate the 
>>>>>>>>>>>>>>>>> configuration of a
>>>>>>>>>>>>>>>>> molecule first if you can not trust that either?
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>> Veering further off topic, do you even care in the first
>>>>>>>>>>>>>>>>> place? E.g. if
>>>>>>>>>>>>>>>>> your molecule always exists as a mixture of isomers,
>>>>>>>>>>>>>>>>> except in some
>>>>>>>>>>>>>>>>> megabuck-per-microgram painstakingly created reference
>>>>>>>>>>>>>>>>> samples, a
>>>>>>>>>>>>>>>>> 3D-based system will represent it as two distinct
>>>>>>>>>>>>>>>>> molecules. Whereas you
>>>>>>>>>>>>>>>>> want it represented as one.
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>> Last I looked PDB Ligand Expo had two different benzenes.
>>>>>>>>>>>>>>>>> Their software
>>>>>>>>>>>>>>>>> doesn't (didn't?) do the circle version so they don't have
>>>>>>>>>>>>>>>>> the third one.
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>> --
>>>>>>>>>>>>>>>>> Dimitri Maziuk
>>>>>>>>>>>>>>>>> Programmer/sysadmin
>>>>>>>>>>>>>>>>> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>> ------------------------------
>>>>>>>>>>>>>>>>> ------------------------------------------------
>>>>>>>>>>>>>>>>> Check out the vibrant tech community on one of the world's
>>>>>>>>>>>>>>>>> most
>>>>>>>>>>>>>>>>> engaging tech sites, Slashdot.org!
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>>>>>>>>>>>>>>>>> _______________________________________________
>>>>>>>>>>>>>>>>> Rdkit-discuss mailing list
>>>>>>>>>>>>>>>>> Rdkit-discuss@lists.sourceforge.net
>>>>>>>>>>>>>>>>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>> ------------------------------
>>>>>>>>>>>>>>>> ------------------------------------------------
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>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>
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>>>>>>>>>>>>> Rdkit-discuss@lists.sourceforge.net
>>>>>>>>>>>>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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>>>>>>>>>>>>>
>>>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>
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>>>>>>>>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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>>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>
>>>>>
>>>>
>>>
>>
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